Dimethyl Phthalate

C10H10O4, 194.186 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — aromatic ester9 measured properties

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₁₀H₁₀O₄
Molecular weight: 194.186 g/mol
Exact mass: 194.057909 g/mol
SMILES: COC(=O)c1ccccc1C(=O)OC
InChI: InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
InChIKey: NIQCNGHVCWTJSM-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Measured properties

Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.

Boiling Point: 542.7 °F at 760 mmHg (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 283.7 °C at 760 mm Hgmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; BP: 232.7 °C at 200 mm Hg; 210.0 °C at 100 mm Hg; 194.0 °C at 60 mm Hg; 182.8 °C at 40 mm Hg; 164.0 °C at 20 mm Hg; 147.6 °C at 10 mm Hg; 131.8 °C at 5 mm Hg; 100.3 °C at 1.0 mm Hgmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; 284 °Cmeasured · reference compound database; 543 °Fmeasured · reference compound database; 283.7 °C @760 [mm Hg]measured · reference compound database; 543 °Fmeasured · reference compound database
Melting Point: 32 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 5.5 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; 5.5 °Cmeasured · reference compound database; 32 °Fmeasured · reference compound database; 5.5 °Cmeasured · reference compound database; 42 °Fmeasured · reference compound database
Flash Point: 295 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 146 °Cmeasured · reference compound database; 295 °F (146 °C) (Closed cup)measured · National Fire Protection Association; Fire Protection Guide to Hazardous Materials. 14TH Edition, Quincy, MA 2010, p. 325-52; 146 °C c.c.measured · reference compound database; 295 °Fmeasured · reference compound database; 295 °Fmeasured · reference compound database
Solubility: less than 1 mg/mL at 68 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; In water, 4,000 mg/L at 25 °Cmeasured · Howard PH et al; Environ Toxicol Chem 4: 653-61 (1985); Miscible with alcohol, ether, chloroform. Practically insoluble in petroleum ether, and other paraffin hydrocarbons.measured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; Solubility in mineral oil at 20 °C: 0.34 g/100 gmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; Miscible with ethanol, ethyl ether; soluble in benzene; slightly soluble in carbon tetrachloridemeasured · Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-220; Readily soluble in organic solvents, alcohols, esters, ketones, chlorinated hydrocarbons. Slightly soluble in some types of mineral oil.measured · Tomlin, C.D.S. (ed.). The Pesticide Manual - World Compendium. 10th ed. Surrey, UK: The British Crop Protection Council, 1994., p. 354; Solubility in water, g/100ml at 20 °C: 0.43measured · reference compound database; 0.4%measured · reference compound database
Density: 1.1905 at 68 °F (USCG, 1999) - Denser than water; will sinkmeasured · U.S. Coast Guard. 1999. Chemical Hazard Response Information System (CHRIS) - Hazardous Chemical Data. Commandant Instruction 16465.12C. Washington, D.C.: U.S. Government Printing Office.; 1.196 at 15.6 °C/15.6 °C; 1.1940 at 20 °C/20 °C; 1.189 at 25 °C/25 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; Bulk density 9.93 lb/gal at 68 °F.measured · Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 453; Relative density (water = 1): 1.19measured · reference compound database; 1.19measured · reference compound database; 1.1905 @ 20°Cmeasured · reference compound database; 1.19measured · reference compound database
Vapor Pressure: 1 mmHg at 212.5 °F ; 5 mmHg at 269.2 °F; 10 mmHg at 297.7 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 0.0031 [mmHg]measured · reference compound database; VP: <0.01 mm Hg at 20 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592; 3.08X10-3 mm Hg at 25 °C /from experimentally-derived coefficients/measured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.; Vapor pressure, Pa at 20 °C: 0.8measured · reference compound database; 0.01 mmHgmeasured · reference compound database; 0.01 mmHgmeasured · reference compound database
LogP: log Kow = 1.60measured · Ellington JJ, Floyd TL; Octanol/water partition coefficients for eight phthalate esters. USEPA/600/S-96/006, Sept. 1996; Athens, GA: USEPA, National Exposure Research Lab (1996); 1.47/2.12measured · reference compound database; 1.9measured · reference compound database
Viscosity: 17.2 cP at 25 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592
Refractive Index: Index of refraction: 1.5168 at 20 °C/Dmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 592

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 1.2598calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 52.6 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 4calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 49.121 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0.2calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.6649calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon10 atoms · 61.9% by mass
O Oxygen4 atoms · 33.0% by mass
H Hydrogen10 atoms · 5.2% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 14
Total atoms, hydrogen included: 24
Rings: 1
Aromatic rings: 1
Stereocentres: 0
Formal charge: 0

Functional groups

Ester
A carbonyl bonded to an oxygen that links to another carbon.
Ether
An oxygen bridging two carbons.
Aromatic ring
A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Dimethyl Phthalate yet.

Other names for it

No systematic name is recorded.

The sources also call it DIMETHYLPHTHALATE, Avolin, Mipax, Palatinol M, Solvanom, Solvarone, Fermine, Dimethyl o-phthalate, Repeftal, Phthalic acid dimethyl ester, Unimoll DM, dimethyl benzene-1,2-dicarboxylate.

Structurally related

Nothing structurally close to Dimethyl Phthalate has a page here yet.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.