Dimethyl terephthalate

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 ester8 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)c1ccc(C(=O)OC)cc1
InChI: InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3
InChIKey: WOZVHXUHUFLZGK-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: 572 °F at 760 mmHg (sublimes) (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.; 288 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-210; 288 °Cmeasured · reference compound database
Melting Point: 284 to 288 °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.; 141 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-210; Heat of fusion at melting point = 3.1630X10+7 J/kmolmeasured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.; 140 °Cmeasured · reference compound database
Flash Point: 308 °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.; 141 °Cmeasured · reference compound database; 146 °C OCmeasured · Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1901; 308 °F (153 °C) (Open cup)measured · Fire Protection Guide to Hazardous Materials. 13 ed. Quincy, MA: National Fire Protection Association, 2002., p. 325-52; 141 °C c.c.measured · reference compound database
Solubility: less than 1 mg/mL at 55 °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.; Soluble in ether and hot alcoholmeasured · Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 401; Soluble in chloroform; slightly soluble in ethanol. methanolmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-210; 0.3 G/ML IN HOT WATERmeasured · Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1901; In water, 19 mg/L at 25 °Cmeasured · Kuhne R et al; Chemosphere 30: 2061-77 (1995); Solubility in water at 13 °C: very poormeasured · reference compound database
Density: 1.2 at 68 °F 1.08 at 145 °C (liquid) (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.; 1.075 g/cu cm at 141 °Cmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-210; 1.2 g/cm³measured · reference compound database
Vapor Pressure: 16 mmHg at 212 °F ; 140 mmHg at 302 °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.; 0.01 [mmHg]measured · reference compound database; 1.06X10-2 mm Hg at 25 °Cmeasured · 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 2.5 °C: 1.4measured · reference compound database
LogP: log Kow = 2.25measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 69; 2.35measured · reference compound database; 2.25measured · reference compound database
Viscosity: Liquid viscosity = 1.0682X10-3 Pa.smeasured · Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

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 terephthalate yet.

Other names for it

No systematic name is recorded.

The sources also call it Dimethyl p-phthalate, 1,4-Benzenedicarboxylic acid, dimethyl ester, Dimethyl 4-phthalate, Terephthalic Acid Dimethyl Ester, dimethyl benzene-1,4-dicarboxylate, Di-Me terephthalate, Dimethyl 1,4-benzenedicarboxylate, Dimethyl p-benzenedicarboxylate, Terephthalic acid, dimethyl ester, Methyl 4-carbomethoxybenzoate, Methyl p-(methoxycarbonyl)benzoate, dimethylterephthalate.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1,4-Benzenedicarboxylic acid, methyl ester

C9H7O4-

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.